[4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate

C32H42FN5O7 — CID 118518375

IUPAC[4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
SMILESCC(=O)OC(CC(=O)OC1CC(Nc2cc(-n3nc(CC4CC4)c4c3CC(C)(C)CC4=O)c(F)cc2C(N)=O)CO1)CN(C)C
InChIInChI=1S/C32H42FN5O7/c1-17(39)44-20(15-37(4)5)10-28(41)45-29-9-19(16-43-29)35-23-12-25(22(33)11-21(23)31(34)42)38-26-13-32(2,3)14-27(40)30(26)24(36-38)8-18-6-7-18/h11-12,18-20,29,35H,6-10,13-16H2,1-5H3,(H2,34,42)
InChIKeyQJMNHJUCZLALHS-UHFFFAOYSA-N
MW627.71 g/mol
LogP3.17
Rot. Bonds12

About [4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate

[4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate (PubChem CID 118518375) has the molecular formula C32H42FN5O7 and a molecular weight of 627.71 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
PubChem CID118518375
Molecular FormulaC32H42FN5O7
Molecular Weight627.71 g/mol
Exact Mass627.31
IUPAC Name[4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
SMILESCC(=O)OC(CC(=O)OC1CC(Nc2cc(-n3nc(CC4CC4)c4c3CC(C)(C)CC4=O)c(F)cc2C(N)=O)CO1)CN(C)C
InChIInChI=1S/C32H42FN5O7/c1-17(39)44-20(15-37(4)5)10-28(41)45-29-9-19(16-43-29)35-23-12-25(22(33)11-21(23)31(34)42)38-26-13-32(2,3)14-27(40)30(26)24(36-38)8-18-6-7-18/h11-12,18-20,29,35H,6-10,13-16H2,1-5H3,(H2,34,42)
InChIKeyQJMNHJUCZLALHS-UHFFFAOYSA-N
XLogP3.17
TPSA155.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
CID 118518400
4-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-5-fluoro-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzamide
CID 59828691
[4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate
CID 118518432
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate
CID 123194159
[2-acetyloxy-4-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride
CID 118511626
[2-acetyloxy-4-[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopropyl]oxy-4-oxobutyl]-trimethylazanium chloride
CID 118511701
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
CID 24821143
4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
CID 87286388
[2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium
CID 118511646
[2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride
CID 118511711
2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid
CID 66952820

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate?
The IUPAC name of [4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate (CID 118518375) is [4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate.
What is the SMILES notation for [4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate?
The canonical SMILES for [4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate is CC(=O)OC(CC(=O)OC1CC(Nc2cc(-n3nc(CC4CC4)c4c3CC(C)(C)CC4=O)c(F)cc2C(N)=O)CO1)CN(C)C.
What is the InChIKey of [4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate?
The InChIKey is QJMNHJUCZLALHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN5O7/c1-17(39)44-20(15-37(4)5)10-28(41)45-29-9-19(16-43-29)35-23-12-25(22(33)11-21(23)31(34)42)38-26-13-32(2,3)14-27(40)30(26)24(36-38)8-18-6-7-18/h11-12,18-20,29,35H,6-10,13-16H2,1-5H3,(H2,34,42).
What are the key properties of [4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate?
[4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate has a molecular weight of 627.71 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-4-fluoroanilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate is sourced from PubChem (CID 118518375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).